(1S,5R)-6-(cyclobutylmethyl)-3-(6-oxo-1,6-dihydropyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 847875
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c[nH]c(=O)cc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C18H23N3O3/c22-16-7-5-13(8-19-16)17(23)20-10-14-4-6-15(11-20)21(18(14)24)9-12-2-1-3-12/h5,7-8,12,14-15H,1-4,6,9-11H2,(H,19,22)/t14-,15+/m0/s1
• InChIKey: XUTABPSLTMQLJO-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(6-oxo-1,6-dihydropyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(6-oxo-1H-pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 10.587138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07513584
• LogD (pH = 7.4): 0.07489097
• Log P: 0.075140975
• 摩尔折射率: 89.7478 cm^3
• 极化性: 34.144035 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.66
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3